2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide

C18H13F5IN3OS — CID 17314165

IUPAC2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccccc1I
InChIInChI=1S/C18H13F5IN3OS/c19-11-12(20)14(22)16(15(23)13(11)21)26-5-7-27(8-6-26)18(29)25-17(28)9-3-1-2-4-10(9)24/h1-4H,5-8H2,(H,25,28,29)
InChIKeySESHUUURUYOPRQ-UHFFFAOYSA-N
MW541.28 g/mol
LogP3.82
Rot. Bonds2

About 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide

2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 17314165) has the molecular formula C18H13F5IN3OS and a molecular weight of 541.28 g/mol. Its IUPAC name is 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID17314165
Molecular FormulaC18H13F5IN3OS
Molecular Weight541.28 g/mol
Exact Mass540.97
IUPAC Name2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
SMILESO=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccccc1I
InChIInChI=1S/C18H13F5IN3OS/c19-11-12(20)14(22)16(15(23)13(11)21)26-5-7-27(8-6-26)18(29)25-17(28)9-3-1-2-4-10(9)24/h1-4H,5-8H2,(H,25,28,29)
InChIKeySESHUUURUYOPRQ-UHFFFAOYSA-N
XLogP3.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone
CID 17116509
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-2-nitrobenzamide
CID 4903290
N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
CID 3763434
4-chloro-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17334762
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
CID 3775854
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17112069
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
(E)-N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
CID 17334812
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
CID 17334781
3-iodo-4-methyl-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 17175927
1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 17110283
N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide
CID 75416071

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide (CID 17314165) is 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide is O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is SESHUUURUYOPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5IN3OS/c19-11-12(20)14(22)16(15(23)13(11)21)26-5-7-27(8-6-26)18(29)25-17(28)9-3-1-2-4-10(9)24/h1-4H,5-8H2,(H,25,28,29).
What are the key properties of 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide?
2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 541.28 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 17314165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).